N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C18H15ClFN7O2S — CID 143722952

IUPACN-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nc(=O)n(-c2ccc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)cc2)cc1F
InChIInChI=1S/C18H15ClFN7O2S/c19-15-6-5-14(30-15)17(28)22-7-10-8-27(25-24-10)12-3-1-11(2-4-12)26-9-13(20)16(21)23-18(26)29/h1-6,8-9,24-25H,7H2,(H,22,28)(H2,21,23,29)
InChIKeyZFOKDQNGDRRKSF-UHFFFAOYSA-N
MW447.88 g/mol
LogP1.77
Rot. Bonds5

About N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 143722952) has the molecular formula C18H15ClFN7O2S and a molecular weight of 447.88 g/mol. Its IUPAC name is N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID143722952
Molecular FormulaC18H15ClFN7O2S
Molecular Weight447.88 g/mol
Exact Mass447.07
IUPAC NameN-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nc(=O)n(-c2ccc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)cc2)cc1F
InChIInChI=1S/C18H15ClFN7O2S/c19-15-6-5-14(30-15)17(28)22-7-10-8-27(25-24-10)12-3-1-11(2-4-12)26-9-13(20)16(21)23-18(26)29/h1-6,8-9,24-25H,7H2,(H,22,28)(H2,21,23,29)
InChIKeyZFOKDQNGDRRKSF-UHFFFAOYSA-N
XLogP1.77
TPSA117.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-N-[[3-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722878
5-chloro-N-[[3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722899
5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143723034
5-chloro-N-[[3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143722902
5-chloro-N-[[3-[4-(2-oxo-1-pyridinyl)-2-pyridin-4-ylphenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
CID 143723164
5-chloro-N-[[1-[4-(5-fluoro-2-oxo-1-pyridinyl)phenyl]-2-methylsulfinylimidazol-4-yl]methyl]thiophene-2-carboxamide
CID 24760302
N-[[1-(4-amino-2-fluorophenyl)imidazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 69236234
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
5-chloro-N-[[1-[4-(2-oxo-1-pyridinyl)phenyl]imidazol-4-yl]methyl]thiophene-2-carboxamide;methane
CID 159457229
5-chloro-N-[[1-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]-2-pyridin-4-ylimidazol-4-yl]methyl]thiophene-2-carboxamide
CID 59672119
N-[[2-(4-bromophenyl)-3-oxo-1H-pyrazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91378573
4-amino-1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]imidazol-1-yl]phenyl]pyrimidin-2-one
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 143722952) is N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is Nc1nc(=O)n(-c2ccc(N3C=C(CNC(=O)c4ccc(Cl)s4)NN3)cc2)cc1F.
What is the InChIKey of N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is ZFOKDQNGDRRKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O2S/c19-15-6-5-14(30-15)17(28)22-7-10-8-27(25-24-10)12-3-1-11(2-4-12)26-9-13(20)16(21)23-18(26)29/h1-6,8-9,24-25H,7H2,(H,22,28)(H2,21,23,29).
What are the key properties of N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 447.88 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 143722952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).